10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:395
Name:Warfarin
Description:
Labels:
CAS:81-81-2
InChi Code:InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.7

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.89

experimental value

-3.75

Eq.1: General solubility equation (Test set to verify GSE)

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